N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide

C23H30FN5O2 — CID 111185314

IUPACN-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CCNC(=O)Cc1ccc(F)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H30FN5O2/c1-2-25-23(27-12-11-26-22(31)17-18-7-9-19(24)10-8-18)29-15-13-28(14-16-29)20-5-3-4-6-21(20)30/h3-10,30H,2,11-17H2,1H3,(H,25,27)(H,26,31)
InChIKeyJXAGABQYWPROBM-UHFFFAOYSA-N
MW427.52 g/mol
LogP1.98
Rot. Bonds7

About N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide

N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 111185314) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
PubChem CID111185314
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC NameN-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CCNC(=O)Cc1ccc(F)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H30FN5O2/c1-2-25-23(27-12-11-26-22(31)17-18-7-9-19(24)10-8-18)29-15-13-28(14-16-29)20-5-3-4-6-21(20)30/h3-10,30H,2,11-17H2,1H3,(H,25,27)(H,26,31)
InChIKeyJXAGABQYWPROBM-UHFFFAOYSA-N
XLogP1.98
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
N-[2-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111212075
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111185614
tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111185755
N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111186041
N-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111144923
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111184699
N-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111165791
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111185882
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185206
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-phenylacetamide
CID 111184702
N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184980

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide (CID 111185314) is N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide is CCN/C(=N\CCNC(=O)Cc1ccc(F)cc1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is JXAGABQYWPROBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-2-25-23(27-12-11-26-22(31)17-18-7-9-19(24)10-8-18)29-15-13-28(14-16-29)20-5-3-4-6-21(20)30/h3-10,30H,2,11-17H2,1H3,(H,25,27)(H,26,31).
What are the key properties of N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide?
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 427.52 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111185314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).